Gaussian 09 GINC-KIMIK2070 CBGUSER 000005998 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21723.inp" -scrdir="/scratch/" chk=000005998.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.415 0.9723 1.3609 0.9726 1.5634 1.5535 1.5414 1.5434 1.5429 1.5362 1.0999 1.5461 1.5318 1.0999 1.5469 1.5228 1.1007 1.5214 1.0974 1.5324 1.0973 1.0987 1.5174 1.0943 1.0967 1.0979 1.0977 1.0944 1.0965 1.5254 1.0957 1.0978 1.0948 1.0955 1.0958 1.4088 1.4069 1.5067 1.0971 1.0967 1.405 1.3953 1.0872 1.3928 1.0881 1.3898 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 20 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 20 43 43 18 19 19 107.4254 108.9401 104.3051 111.6658 109.8209 109.9688 111.5432 109.4696 113.6839 105.8192 108.6974 113.3005 108.1081 106.9574 109.182 111.7948 109.1424 110.2726 108.959 107.4315 110.0927 113.6622 107.1005 113.4572 107.3635 104.6233 113.3536 111.5012 107.7359 104.537 111.1736 108.4687 114.0206 110.6669 109.3119 109.4205 107.5377 105.4872 103.9574 112.1331 111.0602 111.7356 109.9686 107.9855 114.2993 110.8979 108.8362 107.3901 109.1989 105.8734 102.3032 112.0293 111.1857 112.5069 111.5433 107.3276 109.9832 111.0257 110.0009 108.8554 109.9227 106.9995 111.6255 111.4687 111.2682 107.2524 107.2427 107.758 121.2222 120.1465 118.5199 112.944 109.5906 108.4745 108.2475 109.9052 107.5413 121.7999 119.7527 118.4189 121.1317 120.5603 118.3079 120.7766 119.4463 119.7756 119.9799 119.6131 120.4068 120.0905 120.1368 119.7701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 17 17 43 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 11 24 18 19 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 20 43 20 43 2 19 2 19 2 18 2 18 63.0319 -179.3261 -60.4143 0.3987 179.817 126.7718 1.797 -112.7803 8.0521 -116.9226 128.5001 -113.5767 121.4486 6.8713 145.9134 24.286 -92.5474 -94.2169 144.1557 27.3223 27.4317 -94.1958 148.9709 -51.7825 -175.6426 68.5982 -167.0737 69.0662 -46.693 70.0491 -53.811 -169.5702 57.7404 177.6568 -62.0271 172.8698 -67.2138 53.1023 -65.193 54.7234 175.0395 48.6075 170.8975 -70.3969 169.4726 -68.2375 50.4681 -72.1717 50.1182 168.8238 -27.2656 -148.1317 90.9498 -152.4776 86.6564 -34.2622 88.5024 -32.3637 -153.2822 -64.2623 167.198 52.1618 172.5374 43.9978 -71.0385 54.8561 -73.6835 171.2802 175.5814 55.038 -63.2061 -62.7551 176.7015 58.4574 55.8645 -64.6788 177.077 21.244 -100.3173 143.6051 149.8956 28.3344 -87.7433 -95.0153 143.4234 27.3457 -14.4572 169.4359 -141.2556 42.6375 102.0375 -74.0694 -164.3391 74.9375 -45.1556 -41.4991 -162.2225 77.6844 77.1868 -43.5366 -163.6297 36.3873 159.8591 -85.7757 160.9167 -75.6115 38.7537 -84.9821 38.4898 152.8549 42.4991 162.8912 -76.4326 163.6316 -75.9763 44.6999 -76.4658 43.9264 164.6025 50.5747 -70.1941 172.6637 172.4186 51.6498 -65.4924 -70.6846 168.5465 51.4043 2.631 -179.3417 178.7996 -3.1731 178.7867 -1.0447 2.5756 -177.2558 -20.9506 160.9967 100.5799 -77.4728 -142.2328 39.7145 1.9215 -178.514 -179.9848 -0.4202 -0.6572 179.5025 179.1778 -0.6624 179.4564 0.0359 -0.1068 -179.5272 179.9055 -0.6743 -0.2555 179.1647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12765 LenP2D= 41484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.75D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00252 0.00366 0.00596 0.00639 0.00708 0.01090 0.01226 0.01447 0.01484 0.01618 0.02053 0.02072 0.02086 0.02102 0.02180 0.02187 0.02209 0.02220 0.02396 0.02471 0.03023 0.03355 0.03629 0.03682 0.04026 0.04168 0.04223 0.04555 0.04622 0.04756 0.04821 0.04871 0.04924 0.05112 0.05227 0.05346 0.05373 0.05421 0.05431 0.05518 0.05832 0.05981 0.06193 0.06494 0.06915 0.07093 0.07117 0.07320 0.07940 0.08026 0.08303 0.08415 0.08531 0.09400 0.09814 0.10064 0.11524 0.11677 0.13374 0.14091 0.15107 0.15804 0.15978 0.16000 0.16001 0.16021 0.16036 0.16202 0.16813 0.17309 0.18034 0.19069 0.19539 0.21770 0.22212 0.22472 0.22978 0.24324 0.24675 0.24774 0.25826 0.26002 0.26975 0.27746 0.28218 0.28321 0.28434 0.28670 0.29066 0.29468 0.29889 0.30515 0.31034 0.33452 0.33635 0.33716 0.33777 0.33897 0.33900 0.33925 0.33959 0.33996 0.34030 0.34049 0.34055 0.34114 0.34158 0.34205 0.34258 0.34322 0.34350 0.34787 0.35019 0.35132 0.35413 0.39831 0.40352 0.41656 0.44062 0.45837 0.46538 0.48811 0.50865 0.52884 0.54036 RFO step: Lambda=-1.00289259D-07. 1 2 0.00087029 0.00000046 0.00000124 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 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1.89969 1.92775 1.90474 1.91418 1.85322 2.11568 2.08958 2.07790 2.13529 2.08057 2.06733 2.11012 2.07883 2.09423 2.07388 2.12653 2.08277 2.14623 2.04160 2.09534 1.07695 -3.13602 -1.05628 0.00479 3.14058 2.28171 0.07850 -1.93623 0.21635 -1.98686 2.28159 -1.92433 2.15564 0.14091 2.45478 0.35957 -1.68879 -1.77038 2.41759 0.36924 0.37668 -1.71852 2.51630 -0.99785 3.13718 1.12108 -2.99415 1.14089 -0.87521 1.14280 -1.00535 -3.02145 0.99328 3.08830 -1.10349 3.00071 -1.18746 0.90395 -1.13828 0.95674 3.04814 0.81307 2.96129 -1.25114 2.93757 -1.19739 0.87335 -1.25667 0.89156 2.96231 -0.48469 -2.61822 1.57699 -2.67956 1.47009 -0.61789 1.52402 -0.60951 -2.69749 -1.13356 2.92052 0.88698 2.98117 0.75206 -1.28147 0.93456 -1.29455 2.95510 3.04473 0.92453 -1.12758 -1.09948 3.06351 1.01140 0.95901 -1.16118 3.06989 0.36852 -1.74251 2.50907 2.60278 0.49175 -1.53986 -1.63197 2.54018 0.50857 -0.23354 2.94253 -2.43942 0.73666 1.78829 -1.31882 -2.84218 1.29321 -0.78900 -0.66415 -2.81194 1.38903 1.36841 -0.77938 -2.86159 0.69012 2.80738 -1.44844 2.84327 -1.32265 0.70471 -1.42404 0.69322 2.72058 0.70974 2.84070 -1.31375 2.84616 -1.30606 0.82268 -1.35094 0.78002 2.90876 0.88845 -1.22314 3.03191 3.01671 0.90512 -1.12301 -1.21568 2.95592 0.92778 0.03447 -3.11563 -3.14109 -0.00801 3.11578 -0.02361 0.00731 -3.13207 -0.36325 2.78680 1.74544 -1.38770 -2.51434 0.63571 0.00254 3.13899 3.13581 -0.01092 -0.00088 -3.13925 3.13851 0.00015 3.13966 0.00405 0.00325 -3.13236 -3.14082 -0.00485 -0.00237 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.007031 0.000870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.932048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.4702 0.9902 1.4097 0.9892 1.5887 1.5816 1.5518 1.5484 1.5497 1.5583 1.1115 1.5528 1.5437 1.1127 1.5679 1.5346 1.1143 1.5354 1.1143 1.5516 1.1104 1.1087 1.5435 1.1041 1.1095 1.1067 1.1066 1.1033 1.1067 1.5414 1.1068 1.1097 1.105 1.1065 1.1043 1.4238 1.4214 1.5262 1.1106 1.1072 1.4176 1.4067 1.096 1.4111 1.0998 1.4124 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 20 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 20 43 43 18 19 19 109.1309 110.6274 104.1821 109.8491 110.7227 110.478 110.6806 110.7479 113.4872 105.9953 107.5701 114.2832 107.1389 108.0844 109.4777 112.3915 108.7557 110.4117 108.4039 107.2875 110.3252 113.4044 105.5981 112.8682 107.404 106.7269 115.7992 108.3992 108.9111 105.7697 108.2564 109.5684 113.6144 109.9844 108.5145 109.4519 109.0024 105.9819 104.3068 112.6933 110.0586 112.4315 110.1409 107.2278 112.4503 109.3984 109.6969 108.768 109.9064 106.4345 102.9533 112.4886 108.5469 113.9176 110.9392 107.8796 110.5009 110.4241 109.2066 109.6386 109.8555 107.1525 110.691 111.9073 111.0085 107.6167 108.1601 107.2846 122.1099 119.7048 118.1564 112.3525 108.8415 110.453 109.1306 109.6751 106.1869 121.2181 119.7247 119.0554 122.3364 119.2045 118.459 120.8941 119.1034 120.0019 118.826 121.8446 119.3292 122.9643 116.9745 120.0604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 17 17 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 11 24 18 19 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 20 43 20 43 2 19 2 19 2 18 2 61.7593 -179.6258 -60.4773 0.276 179.9426 130.6926 4.463 -110.9722 12.3421 -113.8874 130.6774 -110.2909 123.4796 8.0443 140.6932 20.64 -96.7236 -101.3882 138.5586 21.195 21.648 -98.4052 144.2312 -57.1731 179.7526 64.2375 -171.5578 65.3678 -50.1473 65.4451 -57.6293 -173.1443 56.8782 176.9166 -63.2497 171.8899 -68.0716 51.7621 -65.2304 54.808 174.6417 46.636 169.7164 -71.6424 168.349 -68.5705 50.0706 -71.9479 51.1326 169.7737 -27.7511 -149.992 90.375 -153.4953 84.2638 -35.3692 87.3336 -34.9073 -154.5403 -64.9341 167.3392 50.8239 170.8203 43.0936 -73.4217 53.5631 -74.1635 169.3211 174.4416 52.9675 -64.6115 -63.0035 175.5224 57.9434 54.9412 -66.5329 175.8881 21.0465 -99.9222 143.6772 149.0677 28.099 -88.3016 -93.574 145.4573 29.0567 -13.386 168.6034 -139.7795 42.2099 102.4639 -75.5466 -162.8675 74.076 -45.2241 -38.0794 -161.136 79.5639 78.3989 -44.6577 -163.9577 39.6054 160.935 -82.9072 162.9712 -75.6992 40.4586 -81.5323 39.7972 155.955 40.6697 162.7676 -75.2733 163.0825 -74.8196 47.1394 -77.4 44.6979 166.6569 50.9228 -70.0564 173.7351 172.8605 51.8813 -64.3272 -69.6373 169.3835 53.1751 1.987 -178.5075 -179.9729 -0.4675 178.5147 -1.3548 0.426 -179.4435 -20.8328 159.6585 99.9802 -79.5285 -144.0822 36.4091 0.1499 179.8565 179.6661 -0.6274 -0.0522 -179.8674 179.8182 0.0031 179.89 0.2333 0.1861 -179.4706 -179.9577 -0.2809 -0.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.021998 0.000000 2.481604 8.600986 0.000000 3.673707 7.952012 1.563433 0.000000 4.941541 6.495880 2.600544 1.542907 0.000000 5.395509 5.700441 2.931554 2.517635 1.546076 0.000000 1.415001 9.904427 1.553502 2.461286 3.660433 4.345928 0.000000 3.322213 7.866612 1.541397 2.568976 2.759586 2.586912 2.534720 0.000000 3.643568 9.005440 2.472575 1.536188 2.572065 3.904092 2.366668 3.558494 0.000000 4.739828 6.475405 2.578231 3.012434 2.535042 1.546887 3.916879 1.532425 4.331184 0.000000 2.427970 10.259231 2.431995 2.405599 3.767036 4.827165 1.521418 3.713092 1.517413 4.857326 0.000000 6.188687 6.150206 3.949661 2.545943 1.531764 2.525424 4.884981 4.288261 3.149594 3.888110 4.583880 0.000000 2.761642 9.101153 1.543424 2.542226 3.615426 3.502250 2.560550 2.518721 3.579087 3.141201 3.286318 4.779580 0.000000 6.882515 4.178028 4.435015 3.889856 2.568879 1.522812 5.796356 3.876438 5.134257 2.566552 6.223193 2.889962 4.981280 0.000000 7.414721 4.886672 5.103353 3.885622 2.504009 2.992736 6.083255 5.046711 4.488159 4.337816 5.936318 1.525377 5.986775 2.547873 0.000000 7.714653 3.673241 5.277675 4.380979 2.900009 2.554909 6.489433 4.890164 5.348692 3.789697 6.654277 2.527599 5.984783 1.408750 1.506688 0.000000 7.669067 3.655809 5.308668 5.054116 3.872322 2.539773 6.734482 4.515468 6.394922 3.008100 7.351646 4.279152 5.628917 1.406945 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9.003785 3.014532 2.201132 2.704952 4.131532 2.792025 3.627527 1.109456 4.477231 2.189217 3.308227 4.394454 5.207082 4.384020 5.314023 6.491178 6.643153 7.620753 7.678855 3.067003 2.417077 4.607033 2.726740 4.503188 3.153274 1.782022 0.000000 5.667586 6.088682 3.511885 3.909783 3.139891 2.199061 4.713160 2.176486 5.088725 1.106726 5.699152 4.398964 4.188422 2.625855 4.508167 3.778484 2.800197 4.724333 3.993557 4.815251 4.562712 2.972228 3.032506 4.550464 2.615118 2.378171 5.938811 4.968631 0.000000 5.122671 6.784020 3.039963 3.713919 3.435451 2.202864 4.468124 2.191159 5.139946 1.106635 5.509409 4.699139 3.025159 3.071655 5.182482 4.452107 3.101496 5.478779 4.455539 5.484884 4.011199 3.780176 2.334784 4.687135 2.408823 3.068376 5.940962 5.392149 1.772706 0.000000 2.840481 11.258196 3.462857 3.442522 4.685498 5.840405 2.206914 4.538990 2.231721 5.822817 1.103300 5.436287 4.398561 7.195869 6.730197 7.559934 8.354162 8.946993 9.626949 9.885163 3.950895 4.638599 6.021100 2.459796 4.985935 4.339451 2.708897 2.497811 6.498066 6.465210 0.000000 2.552344 10.879842 2.865092 2.820697 4.336464 5.267059 2.159440 4.330097 2.197347 5.397876 1.106738 5.038489 3.245095 6.711561 6.510715 7.209182 7.808451 8.622092 9.128119 9.484074 2.849671 4.707847 5.121710 3.071057 4.806615 4.553981 2.499232 3.104179 6.298477 5.818509 1.786594 0.000000 6.337503 7.157730 4.313492 2.773161 2.191018 3.508858 4.975774 4.811758 2.831617 4.742610 4.360291 1.106817 5.252467 3.967297 2.178936 3.495496 5.383932 4.686031 6.230994 5.931825 2.952589 2.537196 3.796676 5.211477 5.911876 4.639764 2.518779 2.850976 5.221790 5.576645 4.975716 4.761762 0.000000 6.549478 6.372892 4.248401 2.847632 2.177506 2.757063 5.347016 4.742604 3.662911 4.252209 4.991078 1.109689 4.721781 3.107421 2.183870 2.881030 4.388296 4.068733 5.254099 5.115622 2.533223 3.076209 2.611230 5.804026 5.798596 4.945147 3.473550 4.045542 4.878750 4.810402 5.860882 5.132980 1.783507 0.000000 3.921657 8.354384 2.197203 2.802321 3.476802 2.957494 3.538909 2.847908 4.155909 2.836594 4.215763 4.527772 1.104983 4.311639 5.628495 5.417807 4.829255 6.663975 6.195322 6.996490 2.508476 4.259416 2.309322 4.323333 3.192550 3.869358 4.751387 4.890402 3.926843 2.519496 5.290715 4.069365 5.156719 4.277024 0.000000 2.700611 9.708289 2.213688 3.560338 4.514961 4.193556 2.908339 2.783486 4.523053 3.466253 4.006176 5.807599 1.106477 5.620237 6.932854 6.777848 6.060963 8.051026 7.455523 8.346915 3.607606 4.990443 3.877216 3.639101 2.550207 3.771632 5.322476 5.168791 4.407308 3.145506 4.909778 3.904654 6.277948 5.768204 1.784752 0.000000 2.772964 9.896927 2.200705 2.859063 4.154597 4.251624 2.761978 3.516801 3.627861 4.157365 3.145896 5.121400 1.104283 5.729731 6.484407 6.639694 6.464016 7.985179 7.838203 8.511034 2.492521 4.849813 3.728256 3.814403 3.772908 4.343179 4.143886 4.553163 5.228861 4.082292 4.142821 2.664710 5.404638 4.909133 1.789147 1.780395 0.000000 7.669100 5.348247 5.384699 4.229551 2.848841 3.549848 6.229008 5.143521 4.601898 4.642499 6.073900 2.171439 6.467703 3.151771 1.110615 2.161922 4.381919 2.968788 4.845720 4.261363 4.715386 2.559046 4.303139 6.118491 6.194611 4.737056 4.690207 4.165522 4.593148 5.580291 6.637438 6.715180 2.449707 3.087947 6.219399 7.322579 6.973359 0.000000 8.468558 5.045717 6.095415 4.749662 3.499242 3.987838 7.099735 6.118817 5.262159 5.416758 6.773826 2.189643 6.870466 3.402819 1.107187 2.166372 4.557748 2.690392 4.844607 4.071009 4.830935 3.744632 4.343831 7.234587 7.197931 5.975203 5.064008 5.143657 5.567804 6.149387 7.447197 7.173073 2.552878 2.486280 6.425480 7.831450 7.228892 1.773392 0.000000 0.990186 11.207493 2.794279 4.216671 5.365756 5.576629 2.023918 3.322364 4.407103 4.704283 3.304364 6.730745 2.892147 7.046711 7.890832 8.025792 7.676627 9.364814 9.064464 9.826860 4.662295 5.437806 5.621506 2.379587 2.870524 3.738866 5.335733 4.795021 5.391357 4.805199 3.722887 3.489542 6.887864 6.989819 3.937616 2.421763 3.113624 7.979115 8.847390 0.000000 7.465986 4.560398 5.122006 5.198558 4.249264 2.742668 6.618919 4.249748 6.648711 2.706496 7.421361 4.935572 5.195256 2.177579 4.743404 3.435001 1.095974 3.893466 2.156234 3.414104 5.369393 4.572469 2.954011 6.753759 4.657608 4.764428 7.244112 6.765913 2.548930 2.438747 8.381020 7.757118 6.009083 4.964704 4.405118 5.487005 6.128334 5.254612 5.512745 7.217444 0.000000 9.990864 2.737779 7.463878 6.451796 4.961612 4.762663 8.654806 7.017036 7.242665 5.918037 8.676565 4.181924 8.160401 3.449110 2.719558 2.176233 3.897348 1.099821 3.442573 2.180121 6.631146 5.015996 5.249774 8.651408 7.952949 6.881814 7.281149 7.012845 5.684032 6.504869 9.398354 9.155700 4.842283 4.442372 7.546007 8.950428 8.754138 3.002007 2.485989 10.162246 4.993264 0.000000 9.895364 2.605258 7.468465 7.274885 6.034556 4.747062 8.937476 6.559430 8.620609 5.032223 9.609878 6.246919 7.642040 3.473890 5.465835 3.940235 2.190650 3.432133 1.093817 2.169071 7.420232 6.228826 5.018695 8.979785 7.014610 6.852422 9.076107 8.600967 4.585062 4.930921 10.527880 9.993255 7.307116 6.273735 6.805658 7.988516 8.520698 5.917816 5.912544 9.672701 2.506327 4.338684 0.000000 11.695157 0.989247 9.133422 8.363195 6.869947 6.244422 10.449835 8.451714 9.342767 7.121716 10.688049 6.338824 9.656592 4.722683 4.967764 3.948107 4.410167 2.539127 3.244499 1.987025 8.514909 6.922163 6.658728 10.418944 9.220715 8.412012 9.486490 9.132457 6.692657 7.467481 11.468613 11.152132 7.124650 6.472918 8.908064 10.299144 10.364261 5.232938 4.817997 11.716528 5.362499 2.374273 3.576026 0.000000 0.9240829 0.1699229 0.1504821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 241 241 241 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12704 LenP2D= 41218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.182615008781 -849.310743361541 -0.128128352760 -849.603236544371 -0.292493182830 -849.608714208835 -0.005477664464 -849.617225956840 -0.008511748005 -849.618159675317 -0.000933718477 -849.618197740374 -0.000038065056 -849.618204932259 -0.000007191886 -849.618239230842 -0.000034298582 -849.618246544948 -0.000007314106 -849.618244538834 0.000002006114 -849.618247068529 -0.000002529694 -849.618247123385 -0.000000054856 -849.618247123900 -0.000000000516 -849.618247124050 -0.000000000149 -849.618247124062 -0.000000000012 -849.618247124039 0.000000000023 -849.618247124 17 8.464103602605e+02 -5.214432747729e+03 1.900320245983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30230546e-01 5.69722489e-01 3.28097930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030989971 -0.005601644 -0.009447793 0.031143403 -0.014922441 0.001101300 0.008367718 -0.007407108 -0.000860425 0.009205372 0.002055824 0.006441546 -0.001529795 -0.001690687 -0.011632951 0.000808976 0.003124204 0.003610472 0.007984910 0.012042797 -0.006549117 0.002384454 0.007954330 0.001454716 0.001004057 0.006939417 -0.003668505 0.002682925 -0.010243720 -0.001976442 -0.011791062 0.003751424 0.005366757 -0.000549046 -0.001062489 0.004518462 -0.002877251 0.000981339 0.001713206 -0.009275018 -0.000341477 -0.001682016 -0.000983152 0.002564609 -0.003866635 0.003554872 0.003439164 0.003181217 0.000019863 0.000167866 0.001467769 -0.009476982 0.004506922 -0.001385550 0.002124049 -0.019525718 -0.003053105 -0.016220905 0.005734220 -0.000420368 0.002415944 -0.001701226 -0.006618605 -0.000524182 -0.000607825 0.007696004 -0.005473703 0.000873216 -0.007870704 0.008639948 0.002061475 0.010391978 -0.004149533 -0.007232263 0.000268387 -0.001806875 0.004713448 0.005696411 0.001256419 0.006518324 -0.001654548 0.003046474 0.002285374 0.006684580 0.005890985 -0.000168371 0.003433684 0.001001927 -0.005405445 -0.003497146 -0.005740420 0.002535510 0.003039457 -0.001648464 -0.003079565 -0.005822571 -0.005073709 0.005341934 0.001157630 0.000168547 -0.001578953 -0.007203362 0.007258842 0.000053088 -0.001500539 -0.003666162 -0.005712273 0.000109800 -0.004600693 0.002518890 -0.002835551 -0.001380742 0.004450690 0.007109715 0.005737399 0.005271741 -0.000045368 -0.001254521 -0.016565193 0.004094021 -0.003593634 -0.004495422 -0.000146886 0.003091048 0.007799350 0.000825872 0.005402958 -0.002983061 -0.000216245 0.009414728 0.012639724 0.002591444 0.031143403 0.006877025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -849.631868348673 -849.631878657844 -0.000010309172 -849.631878784758 -0.000000126914 -849.631833598107 0.000045186651 -849.631838712166 -0.000005114059 -849.631837790815 0.000000921351 -849.631838906810 -0.000001115995 -849.631838913741 -0.000000006931 -849.631838914417 -0.000000000676 -849.631838914455 -0.000000000038 -849.631838914495 -0.000000000040 -849.631838914 11 8.452185615548e+02 -5.175048599863e+03 1.881394619734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787284 -18.753022 -9.960603 -9.939566 -9.910339 -9.904719 -9.901204 -9.900869 -9.900033 -9.898107 -9.897961 -9.896092 -9.895937 -9.894279 -9.891297 -9.891164 -9.890391 -9.889025 -9.884952 -9.878166 -0.963717 -0.920517 -0.787174 -0.768838 -0.731210 -0.713955 -0.688126 -0.672779 -0.654615 -0.641158 -0.613412 -0.597561 -0.569070 -0.556239 -0.540408 -0.519995 -0.506309 -0.498188 -0.476551 -0.468984 -0.445267 -0.440396 -0.425196 -0.416217 -0.410344 -0.395054 -0.390651 -0.381908 -0.377533 -0.365947 -0.359437 -0.355998 -0.346292 -0.342371 -0.335178 -0.333503 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85943 0.94642 0.91853 1.12998 1.00243 1.30411 0.41418 0.22167 0.49443 1.13231 0.85944 0.94846 0.89980 1.02409 1.11560 1.31297 0.29248 0.32420 0.52970 1.17439 0.81389 0.72031 0.53244 0.85343 0.85831 0.85069 -0.03108 -0.00918 -0.12795 1.17436 0.81393 0.71706 0.63656 0.86379 0.84242 0.89913 0.05000 0.01438 0.14940 1.17432 0.81398 0.71958 0.59127 0.86526 0.86019 0.89349 0.05781 -0.00115 0.11120 1.17430 0.81393 0.71750 0.61544 0.86113 0.86574 0.89835 0.00022 0.09172 0.16352 1.17450 0.81396 0.73912 0.59266 0.77991 0.83003 0.91461 0.06202 0.08398 0.18541 1.17431 0.81407 0.72144 0.66911 0.86519 0.90135 0.88597 0.10962 0.20442 0.18789 1.17429 0.81419 0.72147 0.64460 0.85473 0.89651 0.90733 0.09428 0.19541 0.22397 1.17430 0.81414 0.72083 0.64846 0.87230 0.88035 0.90061 0.11190 0.16471 0.17697 1.17428 0.81416 0.72501 0.62163 0.88541 0.85892 0.92288 0.12373 0.11267 0.23483 1.17427 0.81414 0.71835 0.67116 0.86894 0.89536 0.90022 0.09394 0.18812 0.19134 1.17426 0.81421 0.72482 0.71340 0.92165 0.90212 0.88078 0.24524 0.23413 0.18749 1.17435 0.81378 0.74549 0.47828 0.89891 0.90798 0.78508 -0.06584 -0.15692 0.19217 1.17425 0.81414 0.72031 0.67207 0.88328 0.88273 0.91210 0.15714 0.16715 0.21332 1.17439 0.81378 0.75199 0.44288 0.91091 0.90400 0.76328 -0.16495 -0.11550 0.19246 1.17437 0.81400 0.75046 0.55220 0.92112 0.93417 0.76304 0.00287 0.16715 0.25849 1.17428 0.81403 0.73824 0.57386 0.91933 0.90602 0.82266 0.17182 0.18153 0.29423 1.17433 0.81409 0.74591 0.55793 0.92579 0.91430 0.79394 0.09736 0.12978 0.25493 1.17447 0.81400 0.77409 0.32327 0.75195 0.96528 0.81004 -0.01055 -0.08938 0.19156 0.51756 0.24465 0.51693 0.26432 0.51427 0.26498 0.51834 0.28078 0.51441 0.28565 0.51615 0.28048 0.51656 0.25249 0.51413 0.28009 0.51407 0.26175 0.51738 0.27880 0.51483 0.25433 0.51128 0.26687 0.51609 0.26387 0.51319 0.27202 0.51351 0.26469 0.51253 0.28861 0.51046 0.25318 0.51138 0.26657 0.51397 0.26339 0.49167 0.17887 0.51862 0.24437 0.51433 0.26192 0.51197 0.23941 0.48586 0.16339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.423533 -0.439039 0.364767 -0.161026 -0.085956 -0.201845 -0.176201 -0.533376 -0.526782 -0.464571 -0.473520 -0.515841 -0.798101 0.226705 -0.596472 0.326751 -0.337874 -0.596003 -0.408361 0.295276 0.237793 0.218754 0.220747 0.200887 0.199938 0.203366 0.230951 0.205775 0.224184 0.203815 0.230842 0.221847 0.220034 0.214786 0.221792 0.198858 0.236363 0.222051 0.222635 0.329457 0.237003 0.223747 0.248628 0.350751 0.00000 2.19478195e-01 5.41677957e-01 3.36285047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5579 1.3768 0.8548 1.7139 -138.1819 -110.2033 -121.7488 13.1650 -1.4317 0.1859 -14.8039 13.1747 1.6292 13.1650 -1.4317 0.1859 151.5452 -16.6672 6.1071 9.5890 65.2948 26.9167 -3.5295 2.8712 3.2713 13.7408 -8143.8675 -1400.1790 -393.3163 462.9455 8.7985 37.0011 -12.2252 -5.0973 -12.5927 -1286.4484 -1332.3094 -315.2767 -4.2843 -20.7391 -2.7657 0 -849.6318389 8.182E-9 3.598E-5 -11.0063344,9.79505,1.2112844,9.7878361,-1.0644559,0.1381964 C01 [X(C18H24O2)] 0.2194782 0.541678 0.336285 @ 0.000056380 0.000105613 0.000015541 -0.000056541 -0.000035660 -0.000009568 0.000107430 0.000016516 -0.000042824 -0.000074489 -0.000035721 0.000050592 0.000043742 0.000074796 -0.000033785 0.000025571 -0.000034742 0.000021220 -0.000163905 -0.000079800 -0.000050548 -0.000036307 -0.000007811 0.000046810 -0.000009565 0.000034774 -0.000025311 0.000026223 -0.000040773 -0.000035798 -0.000029024 0.000014888 -0.000002586 -0.000005642 -0.000020934 0.000034896 -0.000011595 -0.000027340 -0.000003481 -0.000037286 -0.000083458 -0.000020641 -0.000028608 -0.000004718 -0.000027757 0.000093254 0.000036227 0.000015486 -0.000026407 0.000087224 0.000008769 -0.000110216 -0.000001364 -0.000008708 0.000023957 -0.000039456 0.000000897 0.000073131 0.000042878 0.000013913 0.000017281 0.000005935 -0.000028707 0.000005195 0.000000540 0.000003325 -0.000009582 0.000014146 -0.000007970 0.000051231 -0.000000467 0.000037906 -0.000009069 -0.000001199 0.000002001 0.000002823 0.000000599 -0.000006426 0.000010230 -0.000007410 -0.000012335 0.000004012 0.000004221 0.000008152 0.000010173 0.000026100 0.000019750 -0.000000846 0.000008981 0.000024294 0.000003015 -0.000021437 0.000003330 0.000017487 -0.000020618 -0.000014950 -0.000012092 -0.000001803 -0.000006039 -0.000000501 -0.000009504 -0.000022866 -0.000002344 -0.000011452 0.000010711 -0.000005363 -0.000014805 0.000018390 -0.000005413 -0.000002136 0.000008590 0.000003810 0.000021705 0.000001071 0.000004696 0.000014014 -0.000008327 0.000014849 -0.000056525 0.000006402 0.000007684 -0.000013617 0.000010353 0.000019751 0.000011595 -0.000004374 0.000002311 0.000009297 0.000008502 0.000010560 0.000042702 0.000002098 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005998 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20863.inp" -scrdir="/scratch/" chk=000005998-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000042 0.011808 0.003358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.8036130091 248 576 248 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.253005 0.000000 2.585968 8.699968 0.000000 3.754452 8.071075 1.588723 0.000000 5.068782 6.610479 2.624485 1.549664 0.000000 5.516150 5.789914 2.937736 2.533278 1.552831 0.000000 1.470226 10.072863 1.581639 2.501383 3.733822 4.399405 0.000000 3.502487 7.944550 1.551817 2.570294 2.750997 2.593005 2.574309 0.000000 3.704147 9.166881 2.513283 1.558262 2.610705 3.945701 2.408780 3.552774 0.000000 4.900171 6.540434 2.597002 3.051224 2.561448 1.567913 3.977228 1.551551 4.379893 0.000000 2.438005 10.432550 2.485726 2.449361 3.828109 4.884357 1.535356 3.738694 1.543524 4.923589 0.000000 6.308433 6.269528 3.991346 2.570417 1.543707 2.542905 4.971518 4.293293 3.208369 3.924590 4.662269 0.000000 2.819554 9.137252 1.548430 2.581204 3.623659 3.475210 2.574691 2.551126 3.649540 3.132967 3.374671 4.809300 0.000000 7.025457 4.256948 4.454414 3.912841 2.580549 1.534559 5.869839 3.890196 5.184921 2.585202 6.292808 2.897404 4.960360 0.000000 7.572367 5.016135 5.158109 3.924918 2.534893 3.030862 6.192001 5.059688 4.553933 4.380289 6.026940 1.541411 6.022604 2.570825 0.000000 7.880520 3.768445 5.324960 4.424682 2.932386 2.589356 6.593999 4.909941 5.420915 3.823099 6.748498 2.548479 5.999172 1.423785 1.526242 0.000000 7.811282 3.694180 5.323997 5.086896 3.893570 2.556776 6.800365 4.533370 6.452579 3.013568 7.423853 4.304082 5.598113 1.421428 3.856460 2.440822 0.000000 9.263654 2.478524 6.702986 5.842017 4.345942 3.880989 7.985012 6.170188 6.808231 4.962779 8.157420 3.837462 7.320968 2.457324 2.537849 1.417635 2.797545 0.000000 9.202270 2.405888 6.702949 6.361291 5.051831 3.868689 8.155560 5.877053 7.657356 4.375434 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6.901401 8.006133 8.204566 8.689338 3.928405 3.653859 5.055074 0.000000 3.355796 8.640744 2.195202 3.541943 3.856675 3.528215 2.858135 1.110392 4.416511 2.188091 4.274386 5.396461 2.778011 4.741048 6.131555 5.866338 5.143715 7.056288 6.468375 7.316065 4.239404 3.772136 3.921067 2.749098 0.000000 3.837013 7.986157 2.174870 2.818243 2.783113 3.009667 2.709640 1.108712 3.418800 2.181007 3.734058 4.266247 3.498473 4.111866 4.891741 4.902816 4.873074 6.133253 6.112511 6.653156 3.820862 2.294092 3.765539 2.260597 1.772044 0.000000 4.548661 9.398970 3.454060 2.230431 3.101247 4.504289 3.396164 4.561794 1.104127 5.210781 2.214085 3.170261 4.361881 5.606876 4.565723 5.634380 6.943780 6.972681 8.070331 8.075789 2.411251 3.408398 4.585951 3.854290 5.462635 4.460724 0.000000 4.189490 9.003785 3.014532 2.201133 2.704952 4.131532 2.792025 3.627527 1.109456 4.477231 2.189217 3.308227 4.394455 5.207082 4.384020 5.314023 6.491178 6.643153 7.620753 7.678855 3.067002 2.417077 4.607033 2.726741 4.503189 3.153274 1.782021 0.000000 5.667586 6.088682 3.511885 3.909783 3.139890 2.199062 4.713159 2.176486 5.088724 1.106726 5.699151 4.398964 4.188421 2.625855 4.508167 3.778483 2.800197 4.724333 3.993557 4.815252 4.562712 2.972227 3.032506 4.550463 2.615118 2.378171 5.938811 4.968630 0.000000 5.122671 6.784020 3.039964 3.713919 3.435451 2.202865 4.468124 2.191160 5.139947 1.106636 5.509409 4.699140 3.025158 3.071655 5.182482 4.452107 3.101496 5.478779 4.455539 5.484885 4.011199 3.780176 2.334784 4.687135 2.408823 3.068377 5.940962 5.392149 1.772707 0.000000 2.840481 11.258196 3.462856 3.442522 4.685498 5.840405 2.206914 4.538989 2.231721 5.822816 1.103299 5.436287 4.398561 7.195869 6.730198 7.559934 8.354161 8.946993 9.626948 9.885163 3.950894 4.638599 6.021099 2.459796 4.985935 4.339451 2.708897 2.497811 6.498066 6.465210 0.000000 2.552344 10.879841 2.865092 2.820697 4.336463 5.267058 2.159440 4.330097 2.197347 5.397875 1.106739 5.038489 3.245095 6.711561 6.510715 7.209181 7.808450 8.622091 9.128119 9.484074 2.849670 4.707847 5.121709 3.071057 4.806615 4.553980 2.499231 3.104179 6.298476 5.818509 1.786593 0.000000 6.337503 7.157730 4.313492 2.773162 2.191018 3.508857 4.975774 4.811758 2.831617 4.742609 4.360291 1.106817 5.252467 3.967296 2.178937 3.495496 5.383932 4.686031 6.230994 5.931825 2.952589 2.537197 3.796676 5.211477 5.911876 4.639764 2.518779 2.850976 5.221790 5.576645 4.975717 4.761761 0.000000 6.549477 6.372892 4.248401 2.847632 2.177506 2.757062 5.347015 4.742604 3.662911 4.252208 4.991077 1.109688 4.721781 3.107420 2.183870 2.881029 4.388295 4.068733 5.254098 5.115622 2.533223 3.076209 2.611229 5.804025 5.798596 4.945146 3.473550 4.045542 4.878749 4.810402 5.860882 5.132979 1.783506 0.000000 3.921656 8.354385 2.197204 2.802321 3.476802 2.957495 3.538908 2.847908 4.155909 2.836595 4.215763 4.527773 1.104983 4.311639 5.628495 5.417807 4.829255 6.663976 6.195322 6.996491 2.508476 4.259416 2.309322 4.323332 3.192550 3.869358 4.751387 4.890402 3.926844 2.519496 5.290715 4.069365 5.156719 4.277024 0.000000 2.700610 9.708288 2.213688 3.560337 4.514960 4.193555 2.908338 2.783486 4.523053 3.466253 4.006175 5.807599 1.106477 5.620237 6.932854 6.777847 6.060962 8.051026 7.455523 8.346915 3.607605 4.990442 3.877215 3.639099 2.550207 3.771631 5.322475 5.168790 4.407308 3.145505 4.909777 3.904654 6.277948 5.768204 1.784752 0.000000 2.772964 9.896926 2.200705 2.859062 4.154597 4.251623 2.761978 3.516801 3.627861 4.157365 3.145897 5.121400 1.104283 5.729730 6.484407 6.639693 6.464016 7.985179 7.838203 8.511034 2.492521 4.849813 3.728255 3.814403 3.772908 4.343179 4.143885 4.553163 5.228860 4.082292 4.142821 2.664710 5.404638 4.909133 1.789146 1.780396 0.000000 7.669100 5.348247 5.384700 4.229552 2.848841 3.549848 6.229008 5.143521 4.601898 4.642499 6.073900 2.171439 6.467704 3.151771 1.110616 2.161921 4.381919 2.968787 4.845720 4.261362 4.715386 2.559047 4.303139 6.118491 6.194611 4.737057 4.690207 4.165523 4.593148 5.580292 6.637439 6.715179 2.449707 3.087947 6.219399 7.322579 6.973359 0.000000 8.468558 5.045716 6.095415 4.749662 3.499242 3.987837 7.099734 6.118817 5.262159 5.416757 6.773825 2.189642 6.870465 3.402819 1.107186 2.166371 4.557748 2.690391 4.844607 4.071009 4.830934 3.744632 4.343831 7.234586 7.197931 5.975203 5.064008 5.143657 5.567804 6.149387 7.447197 7.173072 2.552878 2.486280 6.425480 7.831449 7.228891 1.773391 0.000000 0.990186 11.207493 2.794279 4.216671 5.365756 5.576629 2.023918 3.322364 4.407104 4.704283 3.304364 6.730745 2.892148 7.046711 7.890832 8.025791 7.676627 9.364814 9.064464 9.826860 4.662295 5.437805 5.621506 2.379586 2.870524 3.738866 5.335732 4.795021 5.391357 4.805199 3.722886 3.489542 6.887864 6.989819 3.937616 2.421763 3.113625 7.979116 8.847389 0.000000 7.465985 4.560398 5.122006 5.198557 4.249264 2.742668 6.618919 4.249747 6.648711 2.706496 7.421360 4.935571 5.195255 2.177579 4.743404 3.435000 1.095973 3.893466 2.156234 3.414104 5.369392 4.572468 2.954011 6.753758 4.657608 4.764427 7.244111 6.765912 2.548930 2.438747 8.381019 7.757117 6.009083 4.964703 4.405118 5.487005 6.128334 5.254611 5.512744 7.217444 0.000000 9.990863 2.737778 7.463878 6.451796 4.961612 4.762663 8.654805 7.017036 7.242665 5.918037 8.676565 4.181923 8.160401 3.449110 2.719558 2.176233 3.897349 1.099820 3.442573 2.180120 6.631146 5.015997 5.249774 8.651407 7.952949 6.881814 7.281149 7.012845 5.684032 6.504869 9.398354 9.155700 4.842284 4.442372 7.546008 8.950428 8.754137 3.002007 2.485989 10.162246 4.993264 0.000000 9.895364 2.605258 7.468466 7.274885 6.034556 4.747063 8.937475 6.559430 8.620609 5.032223 9.609878 6.246919 7.642040 3.473890 5.465834 3.940235 2.190650 3.432133 1.093817 2.169072 7.420232 6.228825 5.018695 8.979784 7.014610 6.852422 9.076107 8.600967 4.585063 4.930921 10.527880 9.993255 7.307116 6.273735 6.805659 7.988516 8.520697 5.917816 5.912544 9.672701 2.506327 4.338684 0.000000 11.695156 0.989247 9.133422 8.363195 6.869947 6.244423 10.449835 8.451714 9.342767 7.121716 10.688049 6.338823 9.656592 4.722683 4.967764 3.948108 4.410167 2.539126 3.244500 1.987024 8.514908 6.922162 6.658728 10.418944 9.220715 8.412012 9.486489 9.132457 6.692657 7.467481 11.468613 11.152131 7.124650 6.472917 8.908065 10.299144 10.364261 5.232937 4.817997 11.716528 5.362499 2.374272 3.576026 0.000000 C18H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9240829 0.1699229 0.1504821 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12704 LenP2D= 41218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.21D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.225946719540 -849.338986833704 -0.113040114164 -849.614017919375 -0.275031085671 -849.622347160778 -0.008329241402 -849.630934764149 -0.008587603371 -849.631888452973 -0.000953688824 -849.631932667350 -0.000044214377 -849.631939815645 -0.000007148295 -849.631834052341 0.000105763304 -849.631834316350 -0.000000264009 -849.631834646151 -0.000000329801 -849.631835058521 -0.000000412370 -849.631835076664 -0.000000018143 -849.631835077627 -0.000000000964 -849.631835077791 -0.000000000163 -849.631835077772 0.000000000019 -849.631835077810 -0.000000000038 -849.631835078 17 8.452185546640e+02 -5.175048645217e+03 1.881394642466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.25D+02 1.02D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 9.64D+01 2.75D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.27D-01 5.54D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.31D-04 8.86D-04. 66 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.43D-08 1.55D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.46D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.54D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 599 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.579 0.463 192.357 4.089 -3.579 127.348 390.194 -0.331 356.457 12.392 -12.932 232.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3284.200S 2017-04-14T14:45:45.000+02:00 -18.78728 -18.75302 -9.96060 -9.93957 -9.91034 -9.90472 -9.90120 -9.90087 -9.90003 -9.89811 -9.89796 -9.89609 -9.89594 -9.89428 -9.89129 -9.89116 -9.89039 -9.88903 -9.88495 -9.87817 -0.96372 -0.92052 -0.78717 -0.76884 -0.73121 -0.71395 -0.68813 -0.67278 -0.65461 -0.64116 -0.61341 -0.59756 -0.56907 -0.55624 -0.54041 -0.52000 -0.50631 -0.49819 -0.47655 -0.46898 -0.44527 -0.44039 -0.42520 -0.41622 -0.41034 -0.39505 -0.39065 -0.38191 -0.37753 -0.36595 -0.35944 -0.35600 -0.34629 -0.34237 -0.33518 -0.33350 -0.32210 -0.31772 -0.31342 -0.30942 -0.30804 -0.29992 -0.29223 -0.28892 -0.28462 -0.27848 -0.27007 -0.26206 -0.25790 -0.24747 -0.24452 -0.21533 -0.20964 -0.18539 -0.03432 -0.01812 0.03418 0.03561 0.07208 0.07928 0.08180 0.09077 0.09420 0.09715 0.10754 0.11189 0.11654 0.12462 0.13259 0.13532 0.13848 0.14212 0.14429 0.14838 0.15037 0.15765 0.16367 0.16516 0.17198 0.17413 0.18235 0.18490 0.18883 0.18964 0.19408 0.19822 0.20327 0.20867 0.21463 0.21972 0.22422 0.23142 0.23523 0.24493 0.25084 0.25979 0.26465 0.27213 0.27840 0.28198 0.28622 0.29191 0.29934 0.30926 0.31610 0.31914 0.32402 0.33716 0.34701 0.34806 0.35443 0.35659 0.36390 0.36937 0.37114 0.37686 0.38695 0.38984 0.40052 0.40505 0.41418 0.41678 0.41761 0.42307 0.43786 0.44257 0.44694 0.45498 0.46112 0.46740 0.47290 0.48472 0.48561 0.49568 0.50040 0.51226 0.52235 0.52776 0.53751 0.54114 0.55212 0.56623 0.58619 0.60062 0.60835 0.62118 0.63152 0.63437 0.65042 0.66318 0.66544 0.69162 0.71515 0.71609 0.73263 0.74361 0.75214 0.78924 0.79801 0.81627 0.83432 0.85709 0.87092 0.87374 0.88926 0.91083 0.93057 0.93888 0.94990 0.95514 0.96700 0.97549 0.97821 0.99377 1.01049 1.01580 1.03745 1.04882 1.05164 1.07410 1.08760 1.09587 1.10914 1.11142 1.12249 1.14627 1.15445 1.18212 1.18699 1.20725 1.21847 1.22755 1.23018 1.24945 1.25498 1.28854 1.31360 1.32642 1.34914 1.40259 1.42668 1.45486 1.48446 1.50987 1.57504 1.69923 1.75361 1.77285 22.33352 22.48991 22.53989 22.57294 22.58707 22.60472 22.62568 22.63573 22.66651 22.68406 22.69183 22.70375 22.71730 22.72872 22.73468 22.75529 22.78091 22.81221 41.52443 41.54128 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.423528 -0.439038 0.364638 -0.161103 -0.085917 -0.201878 -0.176154 -0.533222 -0.526747 -0.464584 -0.473596 -0.515843 -0.798079 0.226685 -0.596467 0.326792 -0.337890 -0.595987 -0.408361 0.295269 0.237806 0.218757 0.220743 0.200885 0.199926 0.203339 0.230950 0.205769 0.224179 0.203817 0.230853 0.221868 0.220033 0.214781 0.221795 0.198866 0.236363 0.222048 0.222632 0.329467 0.237009 0.223745 0.248627 0.350751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.094061 -0.088287 0.364638 0.076703 0.132840 0.018865 0.024731 -0.129957 -0.090028 -0.036588 -0.020874 -0.081028 -0.141055 0.226685 -0.151787 0.326792 -0.100881 -0.372242 -0.159734 0.295269 0.00000 -2.25961818e-01 5.44855464e-01 -3.26843627e-01 2.55578762e+02 4.63428486e-01 1.92356924e+02 4.08861111e+00 -3.57895140e+00 1.27348043e+02 -11.3022 -0.0006 -0.0004 -0.0002 6.5272 9.2706 30.9862 45.8917 75.9033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5028 45.7840 75.8912 104.5500 156.3337 169.4239 190.2839 211.3940 219.2696 230.3277 249.3219 260.4131 282.8131 305.4229 311.7440 333.3562 343.7263 344.5440 383.1187 409.4508 437.9347 442.6444 444.9648 461.9563 496.7628 507.4555 530.0391 544.9823 558.6097 588.8103 614.9050 630.5810 709.7397 718.1344 728.8893 751.1715 815.0404 827.9002 837.9612 856.0583 868.9293 872.2053 891.0154 909.8208 929.8028 940.4230 953.3042 970.7776 992.9588 1000.9921 1008.7514 1013.1927 1026.4763 1056.7703 1062.5393 1068.9741 1091.4496 1093.0679 1111.8784 1120.3887 1133.4570 1146.4308 1149.8467 1163.6939 1175.2561 1179.8378 1185.2294 1206.3363 1211.1414 1227.1171 1232.6859 1244.3517 1252.0307 1260.9950 1285.9011 1288.8223 1289.7083 1291.9335 1298.3551 1310.5696 1313.8451 1327.7889 1336.4956 1336.9598 1343.9867 1346.4771 1360.8880 1375.4471 1383.9816 1393.1091 1427.6797 1455.9393 1460.2312 1468.7656 1471.2534 1472.2860 1474.8905 1479.8828 1484.5145 1501.5020 1601.7202 1619.5960 2910.0257 2921.5235 2937.4335 2953.9031 2954.6428 2956.7921 2971.6213 2976.6929 2977.6642 2985.4415 3004.4846 3005.9913 3018.3746 3036.1301 3043.0558 3056.0893 3066.1270 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